ethyl 4-amino-2-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyrimidine-5-carboxylate

C18H18N4O4S — CID 2950921

IUPACethyl 4-amino-2-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC2CC(=O)N(c3ccc(C)cc3)C2=O)nc1N
InChIInChI=1S/C18H18N4O4S/c1-3-26-17(25)12-9-20-18(21-15(12)19)27-13-8-14(23)22(16(13)24)11-6-4-10(2)5-7-11/h4-7,9,13H,3,8H2,1-2H3,(H2,19,20,21)
InChIKeyJPIWYDQSLLBUSJ-UHFFFAOYSA-N
MW386.43 g/mol
LogP1.97
Rot. Bonds5

About ethyl 4-amino-2-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyrimidine-5-carboxylate

ethyl 4-amino-2-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyrimidine-5-carboxylate (PubChem CID 2950921) has the molecular formula C18H18N4O4S and a molecular weight of 386.43 g/mol. Its IUPAC name is ethyl 4-amino-2-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyrimidine-5-carboxylate
PubChem CID2950921
Molecular FormulaC18H18N4O4S
Molecular Weight386.43 g/mol
Exact Mass386.10
IUPAC Nameethyl 4-amino-2-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC2CC(=O)N(c3ccc(C)cc3)C2=O)nc1N
InChIInChI=1S/C18H18N4O4S/c1-3-26-17(25)12-9-20-18(21-15(12)19)27-13-8-14(23)22(16(13)24)11-6-4-10(2)5-7-11/h4-7,9,13H,3,8H2,1-2H3,(H2,19,20,21)
InChIKeyJPIWYDQSLLBUSJ-UHFFFAOYSA-N
XLogP1.97
TPSA115.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

Ethyl 4-amino-2-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 649913
Ethyl 4-amino-2-((1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl)thio)pyrimidine-5-carboxylate
CID 661595
4-Amino-2-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methylthio]-5-pyrimidinecarboxylic acid ethyl ester
CID 1628636
Ethyl 4-amino-2-[(2-{[2-(4-morpholinyl)-5-(trifluoromethyl)phenyl]amino}-2-oxoethyl)thio]-5-pyrimidinecarboxylate
CID 2238233
Ethyl 4-amino-2-{[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]thio}-5-pyrimidinecarboxylate
CID 2243516
Ethyl 4-[2,5-dioxo-3-(pyrimidin-2-ylsulfanyl)pyrrolidin-1-yl]benzoate
CID 2945411
Ethyl 4-amino-2-({2-[(4-nitrophenyl)amino]-2-oxoethyl}sulfanyl)pyrimidine-5-carboxylate
CID 2810524
Ethyl 4-amino-2-({2-[(2,5-dimethylphenyl)amino]-2-oxoethyl}sulfanyl)pyrimidine-5-carboxylate
CID 3146083
4-Amino-2-[[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]thio]-5-pyrimidinecarboxylic acid ethyl ester
CID 1249064
Ethyl 4-amino-2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpyrimidine-5-carboxylate
CID 2936580
Ethyl 4-amino-2-[(2-{[2-(methoxycarbonyl)phenyl]amino}-2-oxoethyl)sulfanyl]pyrimidine-5-carboxylate
CID 3140425
Ethyl 2-(methylthio)-4-(phenylamino)pyrimidine-5-carboxylate
CID 295672

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyrimidine-5-carboxylate (CID 2950921) is ethyl 4-amino-2-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SC2CC(=O)N(c3ccc(C)cc3)C2=O)nc1N.
What is the InChIKey of ethyl 4-amino-2-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyrimidine-5-carboxylate?
The InChIKey is JPIWYDQSLLBUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S/c1-3-26-17(25)12-9-20-18(21-15(12)19)27-13-8-14(23)22(16(13)24)11-6-4-10(2)5-7-11/h4-7,9,13H,3,8H2,1-2H3,(H2,19,20,21).
What are the key properties of ethyl 4-amino-2-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyrimidine-5-carboxylate?
ethyl 4-amino-2-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyrimidine-5-carboxylate has a molecular weight of 386.43 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 2950921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).